Article ID Journal Published Year Pages File Type
5391329 Chemical Physics Letters 2008 4 Pages PDF
Abstract
The vibrational frequencies of pyrite-type compounds were calculated within the LCAO-DFT scheme. They are directly related to the bonding within the Pn-Pn dumbbells and the bonding of the dumbbells to the neighbouring A atoms that forma an fcc type sublattice.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Ab initio simulation of the fundamental vibrational frequencies of selected pyrite-type pnictides
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